return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Bonds

BLYP/cc-pVDZ for rCF

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
histogram chart 12 histogram chart
histogram chart 10 histogram chart histogram chart
histogram chart 8 histogram chart histogram chart histogram chart histogram chart
histogram chart 6 histogram chart histogram chart histogram chart histogram chart
histogram chart 4 histogram chart histogram chart histogram chart histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045 0.050 0.055
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference CH2BrF Methane, bromofluoro--0.003
Most positive difference C4F6 perfluorobutadiene0.048

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
CH2BrF Methane, bromofluoro- 1.375 -0.003
CFCl chlorofluoromethylene 1.320 0.002
CHFClBr fluorochlorobromomethane 1.356 0.003
CF2Cl2 difluorodichloromethane 1.345 0.005
CH2FCl fluorochloromethane 1.370 0.006
C2H2ClF 1-chloro-1-fluoroethylene 1.341 0.008
CFCl3 Trichloromonofluoromethane 1.345 0.008
CHF2Cl difluorochloromethane 1.350 0.009
C4F6 perfluorobutadiene 1.323 0.010
C4F6 perfluorobutadiene 1.323 0.012
C6H5F Fluorobenzene 1.354 0.013
C4F6 perfluorobutadiene 1.323 0.014
C4F6 perfluorobutadiene 1.323 0.014
C2H5F fluoroethane 1.398 0.015
C2H4F2 1,2-difluoroethane 1.390 0.016
CH2CHF Ethene, fluoro- 1.347 0.016
CH3F Methyl fluoride 1.383 0.017
CH3F Methyl fluoride 1.383 0.017
C2H2F2 Ethene, 1,2-difluoro-, (E)- 1.344 0.017
C2H4F2 1,2-difluoroethane 1.390 0.018
C2HF3 Trifluoroethylene 1.342 0.018
HCCF Fluoroacetylene 1.279 0.018
CH2CF2 Ethene, 1,1-difluoro- 1.323 0.019
CF2CCl2 difluorodichloroethylene 1.315 0.020
C2F4 Tetrafluoroethylene 1.319 0.021
CF3Br Bromotrifluoromethane 1.327 0.022
CF3Br Bromotrifluoromethane 1.327 0.022
C2HF3 Trifluoroethylene 1.316 0.022
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1.335 0.023
F2CCCF2 tetrafluoroallene 1.320 0.023
CF3Cl Methane, chlorotrifluoro- 1.325 0.024
CF3Cl Methane, chlorotrifluoro- 1.325 0.024
C2HF3 Trifluoroethylene 1.316 0.026
C3F8 perfluoropropane 1.330 0.026
CH3CHF2 Ethane, 1,1-difluoro- 1.364 0.027
FCN Cyanogen fluoride 1.262 0.027
C6F6 hexafluorobenzene 1.325 0.027
C6F6 hexafluorobenzene 1.325 0.027
CF3COOH trifluoroacetic acid 1.325 0.027
C3F8 perfluoropropane 1.330 0.028
CF3OF Trifluoromethylhypofluorite 1.319 0.028
CF3 Trifluoromethyl radical 1.318 0.028
CF3 Trifluoromethyl radical 1.318 0.028
CHF3 Methane, trifluoro- 1.332 0.029
CHF3 Methane, trifluoro- 1.332 0.029
CH2F2 Methane, difluoro- 1.351 0.029
CF Fluoromethylidyne 1.276 0.029
HCF Fluoromethylene 1.305 0.029
CF3CN Acetonitrile, trifluoro- 1.328 0.030
CF3CN Acetonitrile, trifluoro- 1.328 0.030
CH3CF3 Ethane, 1,1,1-trifluoro- 1.340 0.032
CH3CF3 Ethane, 1,1,1-trifluoro- 1.340 0.032
HCF Fluoromethylene 1.305 0.032
CF2O Carbonic difluoride 1.312 0.032
CF4 Carbon tetrafluoride 1.315 0.032
CF3OF Trifluoromethylhypofluorite 1.319 0.032
HFCO formyl fluoride 1.338 0.036
C2F6 hexafluoroethane 1.320 0.037
C2F6 hexafluoroethane 1.320 0.037
CF2 Difluoromethylene 1.297 0.038
FCO Carbonyl fluoride 1.326 0.038
CF3COOH trifluoroacetic acid 1.325 0.039
C3F8 perfluoropropane 1.330 0.041
C4F6 perfluorobutadiene 1.323 0.043
CH3COF Acetyl fluoride 1.348 0.045
CF2 Difluoromethylene 1.297 0.046
C4F6 perfluorobutadiene 1.323 0.048